Generated using "atomic" code by A. Dal Corso v.6.3 Author: ADC Generation date: 4Sep2018 Pseudopotential type: USPP Element: Fe Functional: PBESOL Suggested minimum cutoff for wavefunctions: 71. Ry Suggested minimum cutoff for charge density: 496. Ry The Pseudo was generated with a Fully-Relativistic Calculation Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.5000 Pseudopotential contains additional information for spin-orbit calculations. Valence configuration: nl pn l occ Rcut Rcut US E pseu 3S 1 0 2.00 0.700 1.200 -6.887203 4S 2 0 2.00 0.700 1.200 -0.390063 3P 2 1 2.00 1.000 1.300 -4.476627 3P 2 1 4.00 1.000 1.300 -4.363149 3D 3 2 4.00 1.000 1.400 -0.557919 3D 3 2 2.00 1.000 1.400 -0.546755 Generation configuration: 3S 1 0 2.00 0.700 1.200 -6.887205 4S 2 0 2.00 0.700 1.200 -0.390065 3P 2 1 2.00 1.000 1.300 -4.476627 3P 2 1 4.00 1.000 1.300 -4.363148 4P 3 1 0.00 1.000 1.300 6.000000 4P 3 1 0.00 1.000 1.300 6.000000 3D 3 2 4.00 1.000 1.400 -0.557920 3D 3 2 2.00 1.000 1.400 -0.546747 3D 3 2 0.00 1.000 1.400 4.500000 3D 3 2 0.00 1.000 1.400 4.500000 Pseudization used: troullier-martins &input title='Fe', zed=26., rel=2, config='[Ar] 4s2 4p0 3d6', iswitch=3, dft='PBESOL' / &inputp lpaw=.false., use_xsd=.FALSE., pseudotype=3, file_pseudopw='Fe.rel-pbesol-spn-rrkjus_psl.1.0.0.UPF', author='ADC', lloc=-1, rcloc=1.5, which_augfun='PSQ', rmatch_augfun_nc=.true., nlcc=.true., new_core_ps=.true., rcore=0.8, tm=.true. / 6 3S 1 0 2.00 0.00 0.70 1.20 0.0 4S 2 0 2.00 0.00 0.70 1.20 0.0 3P 2 1 6.00 0.00 1.00 1.30 0.0 4P 3 1 0.00 6.00 1.00 1.30 0.0 3D 3 2 6.00 0.00 1.00 1.40 0.0 3D 3 2 0.00 4.50 1.00 1.40 0.0 3.507238329055831e-5 3.551353956419316e-5 3.596024490063777e-5 3.641256909850977e-5 3.687058283438538e-5 3.733435767384265e-5 3.780396608264379e-5 3.827948143805813e-5 3.876097804032732e-5 3.924853112427518e-5 3.974221687106296e-5 4.024211242009303e-5 4.074829588106193e-5 4.126084634616526e-5 4.177984390245608e-5 4.230536964435839e-5 4.283750568633859e-5 4.337633517573586e-5 4.392194230575413e-5 4.447441232861761e-5 4.503383156889132e-5 4.560028743696972e-5 4.617386844273464e-5 4.675466420938518e-5 4.734276548744158e-5 4.793826416892498e-5 4.854125330171594e-5 4.915182710409325e-5 4.977008097945570e-5 5.039611153122924e-5 5.103001657796121e-5 5.167189516860487e-5 5.232184759799592e-5 5.297997542252374e-5 5.364638147599995e-5 5.432116988572622e-5 5.500444608876441e-5 5.569631684841136e-5 5.639689027088089e-5 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